2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]acetamide

• ChemBase编号: 625401
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)Nc1cc(c2ocnc2)ccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C17H17N5O3/c1-21(2)14-7-17(24)22(19-8-14)10-16(23)20-13-5-3-4-12(6-13)15-9-18-11-25-15/h3-9,11H,10H2,1-2H3,(H,20,23)
• InChIKey: FNADOQQDYQYZLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[3-(1,3-oxazol-5-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.68385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.023723295
• LogD (pH = 7.4): 0.023706893
• Log P: 0.02372949
• 摩尔折射率: 94.6368 cm^3
• 极化性: 35.305298 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.86
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5